Information card for entry 7207506

Structure parameters

• Common name: E-2-tricyanovinyl-3-n-hexyl-5-(4-(bis(4-n-butylphenyl)amino)- 2-methoxystyryl)-thiophene
• Chemical name: E-2-tricyanovinyl-3-n-hexyl-5- [4-{bis(4-n-butylphenyl)amino}-2-methoxystyryl]-thiophene
• Formula: C44 H48 N4 O S
• Calculated formula: C44 H48 N4 O S
• SMILES: s1c(C(=C(C#N)C#N)C#N)c(CCCCCC)cc1/C=C/c1ccc(N(c2ccc(cc2)CCCC)c2ccc(cc2)CCCC)cc1OC
• Title of publication: Characterisation of a dipolar chromophore with third-harmonic generation applications in the near-IR
• Authors of publication: Getmanenko, Yulia A.; Hales, Joel M.; Balu, Mihaela; Fu, Jie; Zojer, Egbert; Kwon, Ohyun; Mendez, Jeffrey; Thayumanavan, S.; Walker, Gregory; Zhang, Qing; Bunge, Scott D.; Brédas, Jean-Luc; Hagan, David J.; Van Stryland, Eric W.; Barlow, Stephen; Marder, Seth R.
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2012
• Journal volume: 22
• Journal issue: 10
• Pages of publication: 4371
• a: 10.9857 ± 0.0008 Å
• b: 15.0354 ± 0.0008 Å
• c: 46.669 ± 0.003 Å
• α: 90°
• β: 90.149 ± 0.002°
• γ: 90°
• Cell volume: 7708.5 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0587
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1266
• Weighted residual factors for all reflections included in the refinement: 0.143
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No